[lammps-users] calculating stress in cubic region

Dear all,

I am trying to load a cubic structure with a dislocation inside. I am wondering what is the best way to calculate the stress in the structure: using compute stress/atom command and divide it by the volume, or calculating forces via compute sum fx command and divide it by area.

Please let me know about your experiments and suggestions.



The former. You can't just sum the forces yourself after
they've been computed. You would need forces "through" the
cross-sectional area.